2,2,2-trifluoro-1-(oxolan-2-yl)ethyl trifluoromethanesulfonate

• ChemBase ID: 274077
• Molecular Formular: C7H8F6O4S
• Molecular Mass: 302.1914392
• Monoisotopic Mass: 302.00474906
• SMILES: S(=O)(=O)(C(F)(F)F)OC(C(F)(F)F)C1OCCC1
• Canonical SMILES: FC(C(C1CCCO1)OS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C7H8F6O4S/c8-6(9,10)5(4-2-1-3-16-4)17-18(14,15)7(11,12)13/h4-5H,1-3H2
• InChIKey: LURXFUQBTOVEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(oxolan-2-yl)ethyl trifluoromethanesulfonate
• IUPAC Traditional name: 2,2,2-trifluoro-1-(oxolan-2-yl)ethyl trifluoromethanesulfonate
• Synonyms: 2,2,2-trifluoro-1-(oxolan-2-yl)ethyl trifluoromethanesulfonate

Database IDs

• MDL Number: MFCD19381860
• PubChem SID: 164329987
• PubChem CID: 53613710

CALCULATED PROPERTIES

• Acid pKa: 19.287855
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.95945
• LogD (pH = 7.4): 2.95945
• Log P: 2.95945
• Molar Refractivity: 44.8392 cm^3
• Polarizability: 18.323885 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.264

Product Information

• Purity: 95%